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- ChemComp-PNK: (2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: PNK
NameName: (2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Synonyms: Penicillin, hydroxylated form

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Chemical information

Composition
Formula: C16H20N2O5S / Number of atoms: 44 / Formula weight: 352.405 / Formal charge: 0
Others

3huo

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: PNK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HUO
History
Create componentJun 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMay 10, 2012
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)Cc2ccccc2
CACTVS 3.341CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C(=O)O)NC(=O)Cc2ccccc2)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)Cc2ccccc2)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13+/m0/s1

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InChIKey

InChI 1.03HCYWNSXLUZRKJX-RWMBFGLXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,4S)-2-{(R)-carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.5.0(2R,4S)-2-[(1R)-2-hydroxy-2-oxo-1-(2-phenylethanoylamino)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

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PDB entries

Showing all 5 items

PDB-3huo:
X-ray crystallographic structure of CTX-M-9 S70G in complex with benzylpenicillin

PDB-3hvf:
X-ray crystallographic structure of CTX-M-9 S70G in complex with hydrolyzed benzylpenicillin

PDB-4eyf:
Crystal structure of NDM-1 bound to hydrolyzed benzylpenicillin

PDB-6u0z:
Crystal Structure of the metallo-beta-lactamase L1 from Stenotrophomonas maltophilia in the complex with the hydrolyzed penicillin G

PDB-8gpe:
Crystal structure of NDM-1 at pH5.5 (Succinate) in complex with hydrolyzed penicillin G

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